ACCESSION: MSBNK-BAFG-CSL2311109516
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Norgestrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₂
CH$EXACT_MASS: 312.2089
CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3
CH$LINK: CAS 797-63-7
CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.063 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004l-7900000000-df8bc12a6f9a1511c724
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  43.0299 1.2 24
  55.0277 1.8 36
  65.0461 8.2 167
  67.0613 5.3 108
  69.0405 0.7 14
  77.0449 38.4 786
  78.0519 1.4 28
  79.0599 25.6 524
  81.0382 1.6 32
  81.0757 10.4 212
  83.0546 8.8 180
  89.0431 1.4 28
  91.0589 48.8 999
  92.0684 0.6 12
  93.0723 4.1 83
  94.0451 1.2 24
  95.0518 0.6 12
  95.0889 1.1 22
  102.0495 1.6 32
  103.0579 7 143
  104.0658 1.4 28
  105.0734 10.7 219
  107.0507 6.7 137
  107.0885 0.7 14
  109.0675 7.7 157
  115.0576 29 593
  116.0646 6.4 131
  117.073 7.4 151
  119.0884 1.3 26
  126.0507 1 20
  127.0566 7.9 161
  128.0649 26.9 550
  129.0724 11.2 229
  130.0788 1.5 30
  131.0499 1.1 22
  131.087 1.4 28
  133.067 1.1 22
  135.0815 0.8 16
  139.0531 0.6 12
  141.0718 13 266
  142.0813 2.7 55
  143.0851 1.9 38
  145.0686 1.2 24
  145.103 0.6 12
  151.0549 1.2 24
  152.0625 5.6 114
  153.0712 5.5 112
  154.0788 1.6 32
  155.0856 2.6 53
  157.0617 0.6 12
  164.0674 0.5 10
  165.0722 7.6 155
  166.0772 1.1 22
  167.0855 1.7 34
  177.071 0.7 14
  178.0791 3.1 63
  179.0841 1.2 24
  189.0726 2.1 42
  190.0735 0.8 16
  191.0874 1.4 28
  203.0841 0.6 12
//